2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

C16H19F2NO4 — CID 91787561

IUPAC2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2ccccc2OC(F)F)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H19F2NO4/c1-21-8-11-13(10-6-7-22-14(10)11)19-15(20)9-4-2-3-5-12(9)23-16(17)18/h2-5,10-11,13-14,16H,6-8H2,1H3,(H,19,20)/t10-,11-,13-,14-/m0/s1
InChIKeyFMZACRQWCVYRRR-IMIFBBOLSA-N
MW327.33 g/mol
LogP2.07
Rot. Bonds6

About 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 91787561) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
PubChem CID91787561
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2ccccc2OC(F)F)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H19F2NO4/c1-21-8-11-13(10-6-7-22-14(10)11)19-15(20)9-4-2-3-5-12(9)23-16(17)18/h2-5,10-11,13-14,16H,6-8H2,1H3,(H,19,20)/t10-,11-,13-,14-/m0/s1
InChIKeyFMZACRQWCVYRRR-IMIFBBOLSA-N
XLogP2.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 133268786
2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
CID 91765257
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3,3-diphenylpropanamide
CID 91784343
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91842908
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 91768372
4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
3-(benzenesulfonyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 133265760
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 91798052
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide
CID 133267007

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 91787561) is 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is COC[C@H]1[C@@H](NC(=O)c2ccccc2OC(F)F)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The InChIKey is FMZACRQWCVYRRR-IMIFBBOLSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-21-8-11-13(10-6-7-22-14(10)11)19-15(20)9-4-2-3-5-12(9)23-16(17)18/h2-5,10-11,13-14,16H,6-8H2,1H3,(H,19,20)/t10-,11-,13-,14-/m0/s1.
What are the key properties of 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 327.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 91787561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).